
 CHEMBL2113635

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.3309    8.1398    4.5401 C   0  0  0  0  0
    1.7525    8.4861    3.1242 C   0  0  0  0  0
    2.8132    7.6157    2.6703 N   0  0  0  0  0
    2.5892    6.4900    1.9107 C   0  0  0  0  0
    1.4812    6.1329    1.5167 O   0  0  0  0  0
    3.8560    5.6830    1.6286 C   0  0  0  0  0
    3.8496    5.0936    0.2174 C   0  0  0  0  0
    5.3203    4.7831    0.0442 C   0  0  0  0  0
    5.9557    6.0318    0.6918 C   0  0  0  0  0
    5.0799    6.4321    1.7781 O   0  0  0  0  0
    7.3100    5.8918    1.1916 N   0  0  0  0  0
    7.8701    6.5785    2.2388 C   0  0  0  0  0
    9.1374    6.2613    2.4206 N   0  0  0  0  0
    9.4146    5.3377    1.4384 C   0  0  0  0  0
    8.2966    5.1099    0.6516 C   0  0  0  0  0
    8.1941    4.2733   -0.3955 N   0  0  0  0  0
    9.3591    3.6452   -0.6355 C   0  0  0  0  0
   10.5158    3.7525    0.0490 N   0  0  0  0  0
   10.5633    4.6062    1.1093 C   0  0  0  0  0
   11.7251    4.7513    1.8723 N   0  0  0  0  0
   12.9196    4.0879    1.7606 C   0  0  0  0  0
   13.8167    4.3616    2.5540 O   0  0  0  0  0
   12.9886    3.1583    0.7586 N   0  0  0  0  0
   14.0379    2.2962    0.4063 C   0  0  0  0  0
   15.2638    2.2414    1.0726 C   0  0  0  0  0
   16.2523    1.3457    0.6512 C   0  0  0  0  0
   16.0115    0.5104   -0.4327 C   0  0  0  0  0
   14.7990    0.5500   -1.1060 C   0  0  0  0  0
   13.8122    1.4432   -0.6856 C   0  0  0  0  0
   16.9605   -0.3448   -0.8342 F   0  0  0  0  0
    5.6007    3.5649    0.7435 O   0  0  0  0  0
    3.4799    6.0442   -0.7869 O   0  0  0  0  0
    0.5316    8.8078    4.8758 H   0  0  0  0  0
    2.1743    8.2377    5.2322 H   0  0  0  0  0
    0.9675    7.1086    4.6022 H   0  0  0  0  0
    2.1313    9.5122    3.0821 H   0  0  0  0  0
    0.8946    8.4084    2.4479 H   0  0  0  0  0
    3.7760    7.8271    2.9150 H   0  0  0  0  0
    3.8942    4.8791    2.3754 H   0  0  0  0  0
    3.2021    4.2152    0.1332 H   0  0  0  0  0
    5.6112    4.6697   -1.0056 H   0  0  0  0  0
    5.9738    6.8684   -0.0185 H   0  0  0  0  0
    7.3109    7.2917    2.8326 H   0  0  0  0  0
    9.3680    2.9617   -1.4798 H   0  0  0  0  0
   11.6835    5.4158    2.6361 H   0  0  0  0  0
   12.1442    3.0999    0.1983 H   0  0  0  0  0
   15.4773    2.8818    1.9231 H   0  0  0  0  0
   17.2066    1.2990    1.1653 H   0  0  0  0  0
   14.6283   -0.1103   -1.9497 H   0  0  0  0  0
   12.8655    1.4661   -1.2193 H   0  0  0  0  0
    6.4940    3.2880    0.4558 H   0  0  0  0  0
    2.5017    6.0889   -0.7822 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 42  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 31 51  1  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113635

>  <PubChem CID>
11797581

>  <Formula>
C19H20FN7O5

>  <Molecular Weight>
445.411000

>  <IUPAC Name>
(2S,3S,4R,5R)-N-ethyl-5-[6-[(4-fluorophenyl)carbamoylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NC(=O)NC4=CC=C(C=C4)F)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NC(=O)NC4=CC=C(C=C4)F)O)O

>  <InChI Std. ID>
InChI=1S/C19H20FN7O5/c1-2-21-17(30)14-12(28)13(29)18(32-14)27-8-24-11-15(22-7-23-16(11)27)26-19(31)25-10-5-3-9(20)4-6-10/h3-8,12-14,18,28-29H,2H2,1H3,(H,21,30)(H2,22,23,25,26,31)/t12-,13+,14-,18+/m0/s1

>  <InChI Key>
CSPMYAVHHPHGTB-MOROJQBDSA-N

